Dear Users, I used cif2qe.sh shell in PW/tools directory to convert rutile.cif to
QE input. I got following errors: awk: 29: unexpected character '&' awk: line 75: syntax error at or near [ awk: line 99: syntax error at or near [ awk: line 101: syntax error at or near [ awk: line 105: syntax error at or near [ =================================== This is rutile cif: ================================ # Part of the Crystallography Open Database # All data on this site have been placed in the public domain by the # contributors. #------------------------------------------------------------------------------ #$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $ #$Revision: 1210 $ #$URL: svn://cod.ibt.lt/cod/cif/9/9009083.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9009083 loop_ _publ_author_name 'Wyckoff, R. W. G.' _publ_section_title ; Second edition. Interscience Publishers, New York, New York ; _journal_name_full 'Crystal Structures' _journal_page_first 239 _journal_page_last 444 _journal_volume 1 _journal_year 1963 _chemical_formula_sum 'O2 Ti' _chemical_name_mineral Rutile _space_group_IT_number 136 _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.59373 _cell_length_b 4.59373 _cell_length_c 2.95812 _cell_volume 62.423 _exptl_crystal_density_diffrn 4.250 _[local]_cod_chemical_formula_sum_orig 'Ti O2' _cod_database_code 9009083 _amcsd_database_code AMCSD#0011415 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,-x,z y,x,-z 1/2+y,1/2-x,1/2-z 1/2-y,1/2+x,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z x,y,-z -x,-y,z y,x,z -y,-x,-z 1/2-y,1/2+x,1/2-z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti 0.00000 0.00000 0.00000 O 0.30530 0.30530 0.00000 anybody can help? Regards David Foster Ph.D. Student of Chemistry